# Electronic Supplementary Material (ESI) for Photochemical & Photobiological Sciences.
# This journal is © The Royal Society of Chemistry and Owner Societies 2015

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_74_1_b_sqd
_database_code_depnum_ccdc_archive 'CCDC 1057779'
_audit_update_record             
;
2015-04-03 deposited with the CCDC.
2015-04-29 downloaded from the CCDC.
;

# start Validation Reply Form
_vrf_CHEMW03_74_1_b_sqd          
;
PROBLEM: ALERT: The ratio of given/expected molecular weight as
RESPONSE: The disordered solvent electron density has been treated with the
SQUEEZE procedure in PLATON. The solvent atoms have been included in the UNIT
instruction, but they are not present in the atom list.
;
_vrf_REFNR01_74_1_b_sqd          
;
PROBLEM: Ratio of reflections to parameters is < 6 for a
RESPONSE: Due to weak diffraction the dataset is of low resolution and
completeness. Still the data/parameter ratio is very close to 6.
;
_vrf_THETM01_74_1_b_sqd          
;
PROBLEM: The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The diffraction was relatively weak and so the resolution of the
dataset is low (only 1.05 Angstrom)
;
_vrf_PLAT029_74_1_b_sqd          
;
PROBLEM: _diffrn_measured_fraction_theta_full Low .......      0.672 Note  
RESPONSE: Shelxl mistakenly inputs the maximum theta in the place of
_diffrn_reflns_theta_full. Data completeness at this theta is low and in
consequence this alert is triggered.
;
_vrf_PLAT051_74_1_b_sqd          
;
PROBLEM: Mu(calc) and Mu(CIF) Ratio Differs from 1.0 by .      20.98 %     
RESPONSE: The disordered solvent electron density has been treated with the
SQUEEZE procedure in PLATON. The solvent atoms have been included in the UNIT
instruction, but they are not present in the atom list.
;
# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         '(C45 H45 N3 O3), 1.5 (C4 H8 O2)'
_chemical_formula_sum            'C51 H57 N3 O6'
_chemical_formula_weight         807.99

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   40.701(12)
_cell_length_b                   11.574(2)
_cell_length_c                   23.897(5)
_cell_angle_alpha                90
_cell_angle_beta                 125.863(9)
_cell_angle_gamma                90
_cell_volume                     9123(4)
_cell_formula_units_Z            8
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       'black prism'
_exptl_crystal_colour            black
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.177
_exptl_crystal_F_000             3456
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          ?
_exptl_crystal_size_mid          ?
_exptl_crystal_size_min          ?
_exptl_absorpt_coefficient_mu    0.611
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            5058
_diffrn_reflns_av_unetI/netI     0.2383
_diffrn_reflns_av_R_equivalents  0.0889
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_h_max       31
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.679
_diffrn_reflns_theta_max         47.141
_diffrn_reflns_theta_full        47.141
_diffrn_measured_fraction_theta_max 0.672
_diffrn_measured_fraction_theta_full 0.672
_diffrn_reflns_Laue_measured_fraction_max 0.672
_diffrn_reflns_Laue_measured_fraction_full 0.672
_diffrn_reflns_point_group_measured_fraction_max 0.672
_diffrn_reflns_point_group_measured_fraction_full 0.672
_reflns_number_total             2758
_reflns_number_gt                931
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0485P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2758
_refine_ls_number_parameters     460
_refine_ls_number_restraints     133
_refine_ls_R_factor_all          0.1872
_refine_ls_R_factor_gt           0.0737
_refine_ls_wR_factor_ref         0.1843
_refine_ls_wR_factor_gt          0.1510
_refine_ls_goodness_of_fit_ref   0.833
_refine_ls_restrained_S_all      0.827
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.500 -0.016 0.750 553 152 ' '
2 0.500 0.016 1.250 553 152 ' '
3 0.000 0.516 0.250 553 152 ' '
4 0.000 0.067 0.750 7 2 ' '
5 0.000 0.483 0.750 551 151 ' '
6 0.500 0.417 0.250 5 1 ' '
7 0.500 0.582 0.750 5 1 ' '
8 0.000 0.917 0.250 5 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          
;
12 ethyl acetate molecules per unit cell were removed from the electron
density using SQUEEZE.
;


loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4205(4) 0.4736(10) 0.5274(7) 0.075(4) Uani 1 1 d . U . . .
C2 C 0.4093(4) 0.4440(12) 0.5745(8) 0.090(4) Uani 1 1 d . U . . .
C3 C 0.3731(4) 0.3731(10) 0.5458(7) 0.076(4) Uani 1 1 d . U . . .
C4 C 0.3526(4) 0.3189(12) 0.4776(8) 0.090(4) Uani 1 1 d . U . . .
C5 C 0.3662(4) 0.3509(11) 0.4355(7) 0.090(4) Uani 1 1 d . U . . .
C6 C 0.4021(4) 0.4192(11) 0.4593(7) 0.077(4) Uani 1 1 d . U . . .
O7 O 0.4303(3) 0.4814(8) 0.6345(4) 0.132(4) Uani 1 1 d . . . . .
O8 O 0.3197(3) 0.2666(8) 0.4529(4) 0.110(3) Uani 1 1 d . . . . .
O9 O 0.4155(2) 0.4360(6) 0.4257(4) 0.093(3) Uani 1 1 d . . . . .
C11 C 0.4487(3) 0.5586(10) 0.5505(6) 0.092(4) Uani 1 1 d . U . . .
H11 H 0.4581 0.5869 0.5938 0.111 Uiso 1 1 calc R U . . .
C12 C 0.4669(4) 0.6128(11) 0.5212(6) 0.100(4) Uani 1 1 d . U . . .
H12 H 0.4607 0.5837 0.4798 0.120 Uiso 1 1 calc R U . . .
C13 C 0.4924(4) 0.7031(13) 0.5494(8) 0.089(3) Uani 1 1 d . U . . .
C14 C 0.5076(4) 0.7772(11) 0.6131(7) 0.088(4) Uani 1 1 d . U . . .
C15 C 0.5356(4) 0.7034(10) 0.6799(6) 0.167(6) Uani 1 1 d . U . . .
H15A H 0.5198 0.6439 0.6818 0.250 Uiso 1 1 calc R U . . .
H15B H 0.5567 0.6687 0.6791 0.250 Uiso 1 1 calc R U . . .
H15C H 0.5473 0.7522 0.7198 0.250 Uiso 1 1 calc R U . . .
C16 C 0.4722(3) 0.8329(9) 0.6124(5) 0.137(5) Uani 1 1 d . U . . .
H16A H 0.4569 0.7732 0.6153 0.205 Uiso 1 1 calc R U . . .
H16B H 0.4833 0.8841 0.6512 0.205 Uiso 1 1 calc R U . . .
H16C H 0.4547 0.8756 0.5704 0.205 Uiso 1 1 calc R U . . .
C17 C 0.5313(5) 0.8708(15) 0.6085(9) 0.118(6) Uani 1 1 d . U . . .
C18 C 0.5507(4) 0.9619(13) 0.6522(8) 0.139(6) Uani 1 1 d . U . . .
H18 H 0.5504 0.9741 0.6903 0.167 Uiso 1 1 calc R U . . .
C19 C 0.5721(5) 1.0385(13) 0.6355(8) 0.154(6) Uani 1 1 d . U . . .
H19 H 0.5862 1.1017 0.6638 0.185 Uiso 1 1 calc R U . . .
C20 C 0.5719(5) 1.0183(15) 0.5760(9) 0.166(7) Uani 1 1 d . U . . .
H20 H 0.5851 1.0683 0.5647 0.199 Uiso 1 1 calc R U . . .
C21 C 0.5523(4) 0.9256(12) 0.5377(8) 0.136(5) Uani 1 1 d . U . . .
H21 H 0.5538 0.9089 0.5012 0.163 Uiso 1 1 calc R U . . .
C22 C 0.5287(4) 0.8491(14) 0.5496(9) 0.104(5) Uani 1 1 d . U . . .
N23 N 0.5060(3) 0.7540(10) 0.5159(7) 0.109(3) Uani 1 1 d . U . . .
C24 C 0.4997(3) 0.7129(10) 0.4508(6) 0.137(5) Uani 1 1 d . . . . .
H24A H 0.5127 0.7654 0.4383 0.206 Uiso 1 1 calc R U . . .
H24B H 0.5113 0.6373 0.4582 0.206 Uiso 1 1 calc R U . . .
H24C H 0.4712 0.7096 0.4144 0.206 Uiso 1 1 calc R U . . .
C31 C 0.3614(3) 0.3396(8) 0.5868(6) 0.084(3) Uani 1 1 d . U . . .
H31 H 0.3397 0.2884 0.5651 0.101 Uiso 1 1 calc R U . . .
C32 C 0.3753(3) 0.3660(8) 0.6537(6) 0.082(3) Uani 1 1 d . U . . .
H32 H 0.3968 0.4178 0.6777 0.099 Uiso 1 1 calc R U . . .
C33 C 0.3605(4) 0.3233(11) 0.6875(6) 0.071(3) Uani 1 1 d . U . . .
C34 C 0.3243(5) 0.2432(11) 0.6635(7) 0.088(4) Uani 1 1 d . U . . .
C35 C 0.3331(4) 0.1253(9) 0.6459(5) 0.133(5) Uani 1 1 d . U . . .
H35A H 0.3591 0.0981 0.6843 0.200 Uiso 1 1 calc R U . . .
H35B H 0.3125 0.0712 0.6362 0.200 Uiso 1 1 calc R U . . .
H35C H 0.3334 0.1326 0.6061 0.200 Uiso 1 1 calc R U . . .
C36 C 0.2831(3) 0.2934(10) 0.6044(6) 0.125(5) Uani 1 1 d . U . . .
H36A H 0.2791 0.3669 0.6181 0.187 Uiso 1 1 calc R U . . .
H36B H 0.2826 0.3029 0.5641 0.187 Uiso 1 1 calc R U . . .
H36C H 0.2618 0.2415 0.5942 0.187 Uiso 1 1 calc R U . . .
C37 C 0.3285(4) 0.2319(11) 0.7323(7) 0.079(4) Uani 1 1 d . U . . .
C38 C 0.3070(4) 0.1622(10) 0.7461(7) 0.112(5) Uani 1 1 d . U . . .
H38 H 0.2874 0.1115 0.7132 0.135 Uiso 1 1 calc R U . . .
C39 C 0.3159(4) 0.1708(11) 0.8119(7) 0.119(5) Uani 1 1 d . U . . .
H39 H 0.3022 0.1253 0.8241 0.143 Uiso 1 1 calc R U . . .
C40 C 0.3457(4) 0.2485(12) 0.8591(7) 0.105(5) Uani 1 1 d . U . . .
H40 H 0.3519 0.2537 0.9032 0.126 Uiso 1 1 calc R U . . .
C41 C 0.3648(3) 0.3135(11) 0.8428(6) 0.106(5) Uani 1 1 d . U . . .
H41 H 0.3837 0.3668 0.8747 0.127 Uiso 1 1 calc R U . . .
C42 C 0.3581(4) 0.3058(11) 0.7820(7) 0.069(4) Uani 1 1 d . U . . .
N43 N 0.3750(3) 0.3613(8) 0.7518(6) 0.080(3) Uani 1 1 d . U . . .
C44 C 0.4080(4) 0.4495(9) 0.7909(5) 0.114(5) Uani 1 1 d . . . . .
H44A H 0.4132 0.4628 0.8350 0.170 Uiso 1 1 calc R U . . .
H44B H 0.4322 0.4216 0.7973 0.170 Uiso 1 1 calc R U . . .
H44C H 0.3997 0.5204 0.7652 0.170 Uiso 1 1 calc R U . . .
C51 C 0.3462(3) 0.3091(9) 0.3684(6) 0.083(4) Uani 1 1 d . U . . .
H51 H 0.3582 0.3290 0.3465 0.100 Uiso 1 1 calc R U . . .
C52 C 0.3099(3) 0.2403(9) 0.3270(6) 0.080(3) Uani 1 1 d . U . . .
H52 H 0.2960 0.2188 0.3453 0.096 Uiso 1 1 calc R U . . .
C53 C 0.2955(4) 0.2056(11) 0.2617(8) 0.078(3) Uani 1 1 d . U . . .
C54 C 0.3103(4) 0.2407(13) 0.2166(7) 0.081(4) Uani 1 1 d . U . . .
C55 C 0.3518(3) 0.1902(8) 0.2475(5) 0.095(4) Uani 1 1 d . U . . .
H55A H 0.3716 0.2326 0.2883 0.142 Uiso 1 1 calc R U . . .
H55B H 0.3521 0.1107 0.2592 0.142 Uiso 1 1 calc R U . . .
H55C H 0.3580 0.1953 0.2146 0.142 Uiso 1 1 calc R U . . .
C56 C 0.3083(3) 0.3709(9) 0.2035(5) 0.100(4) Uani 1 1 d . U . . .
H56A H 0.2813 0.3983 0.1840 0.151 Uiso 1 1 calc R U . . .
H56B H 0.3271 0.4101 0.2464 0.151 Uiso 1 1 calc R U . . .
H56C H 0.3152 0.3860 0.1721 0.151 Uiso 1 1 calc R U . . .
C57 C 0.2798(4) 0.1711(11) 0.1520(8) 0.079(4) Uani 1 1 d . U . . .
C58 C 0.2782(4) 0.1675(10) 0.0910(7) 0.111(5) Uani 1 1 d . U . . .
H58 H 0.2966 0.2063 0.0867 0.134 Uiso 1 1 calc R U . . .
C59 C 0.2460(4) 0.0997(13) 0.0374(7) 0.114(5) Uani 1 1 d . U . . .
H59 H 0.2428 0.0958 -0.0044 0.137 Uiso 1 1 calc R U . . .
C60 C 0.2193(4) 0.0395(11) 0.0435(7) 0.131(6) Uani 1 1 d . U . . .
H60 H 0.1990 -0.0054 0.0073 0.157 Uiso 1 1 calc R U . . .
C61 C 0.2234(4) 0.0477(10) 0.1069(7) 0.103(5) Uani 1 1 d . U . . .
H61 H 0.2064 0.0075 0.1141 0.124 Uiso 1 1 calc R U . . .
C62 C 0.2534(4) 0.1173(13) 0.1560(8) 0.081(5) Uani 1 1 d . U . . .
N63 N 0.2638(3) 0.1347(9) 0.2242(6) 0.085(3) Uani 1 1 d . U . . .
C64 C 0.2424(3) 0.0804(8) 0.2501(5) 0.110(4) Uani 1 1 d . U . . .
H64A H 0.2208 0.0331 0.2145 0.165 Uiso 1 1 calc R U . . .
H64B H 0.2611 0.0333 0.2895 0.165 Uiso 1 1 calc R U . . .
H64C H 0.2316 0.1393 0.2632 0.165 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C11 1.361(12) . ?
C1 C6 1.476(14) . ?
C1 C2 1.481(14) . ?
C2 O7 1.240(12) . ?
C2 C3 1.458(14) . ?
C3 C31 1.371(12) . ?
C3 C4 1.468(14) . ?
C4 O8 1.258(11) . ?
C4 C5 1.454(15) . ?
C5 C51 1.391(13) . ?
C5 C6 1.450(14) . ?
C6 O9 1.224(11) . ?
C11 C12 1.426(13) . ?
C11 H11 0.9300 . ?
C12 C13 1.343(14) . ?
C12 H12 0.9300 . ?
C13 N23 1.347(13) . ?
C13 C14 1.525(15) . ?
C14 C17 1.496(16) . ?
C14 C15 1.564(13) . ?
C14 C16 1.571(12) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 C18 1.363(16) . ?
C17 C22 1.372(16) . ?
C18 C19 1.452(15) . ?
C18 H18 0.9300 . ?
C19 C20 1.436(16) . ?
C19 H19 0.9300 . ?
C20 C21 1.331(14) . ?
C20 H20 0.9300 . ?
C21 C22 1.451(16) . ?
C21 H21 0.9300 . ?
C22 N23 1.358(14) . ?
N23 C24 1.500(12) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C31 C32 1.383(11) . ?
C31 H31 0.9300 . ?
C32 C33 1.352(12) . ?
C32 H32 0.9300 . ?
C33 N43 1.357(11) . ?
C33 C34 1.540(14) . ?
C34 C35 1.533(12) . ?
C34 C36 1.538(13) . ?
C34 C37 1.554(14) . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.366(12) . ?
C37 C42 1.383(13) . ?
C38 C39 1.395(13) . ?
C38 H38 0.9300 . ?
C39 C40 1.395(13) . ?
C39 H39 0.9300 . ?
C40 C41 1.296(12) . ?
C40 H40 0.9300 . ?
C41 C42 1.315(13) . ?
C41 H41 0.9300 . ?
C42 N43 1.409(13) . ?
N43 C44 1.500(11) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C51 C52 1.442(12) . ?
C51 H51 0.9300 . ?
C52 C53 1.367(13) . ?
C52 H52 0.9300 . ?
C53 N63 1.336(12) . ?
C53 C54 1.564(14) . ?
C54 C55 1.510(12) . ?
C54 C57 1.525(14) . ?
C54 C56 1.532(12) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 C62 1.292(13) . ?
C57 C58 1.420(14) . ?
C58 C59 1.417(14) . ?
C58 H58 0.9300 . ?
C59 C60 1.370(13) . ?
C59 H59 0.9300 . ?
C60 C61 1.426(13) . ?
C60 H60 0.9300 . ?
C61 C62 1.357(13) . ?
C61 H61 0.9300 . ?
C62 N63 1.437(14) . ?
N63 C64 1.473(11) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C11 C1 C6 121.1(12) . . ?
C11 C1 C2 115.0(13) . . ?
C6 C1 C2 123.8(13) . . ?
O7 C2 C3 124.3(14) . . ?
O7 C2 C1 119.0(14) . . ?
C3 C2 C1 116.6(13) . . ?
C31 C3 C2 120.0(13) . . ?
C31 C3 C4 117.6(14) . . ?
C2 C3 C4 121.5(12) . . ?
O8 C4 C5 122.1(15) . . ?
O8 C4 C3 118.9(13) . . ?
C5 C4 C3 117.4(13) . . ?
C51 C5 C6 114.7(12) . . ?
C51 C5 C4 120.3(13) . . ?
C6 C5 C4 124.9(14) . . ?
O9 C6 C5 124.2(13) . . ?
O9 C6 C1 121.6(14) . . ?
C5 C6 C1 114.1(12) . . ?
C1 C11 C12 132.7(14) . . ?
C1 C11 H11 113.7 . . ?
C12 C11 H11 113.7 . . ?
C13 C12 C11 124.4(15) . . ?
C13 C12 H12 117.8 . . ?
C11 C12 H12 117.8 . . ?
N23 C13 C12 120.5(17) . . ?
N23 C13 C14 106.2(15) . . ?
C12 C13 C14 133.0(14) . . ?
C17 C14 C13 103.7(13) . . ?
C17 C14 C15 110.8(12) . . ?
C13 C14 C15 109.8(11) . . ?
C17 C14 C16 109.2(11) . . ?
C13 C14 C16 112.7(11) . . ?
C15 C14 C16 110.4(10) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C22 126(2) . . ?
C18 C17 C14 127.9(18) . . ?
C22 C17 C14 106.1(17) . . ?
C17 C18 C19 115.8(18) . . ?
C17 C18 H18 122.1 . . ?
C19 C18 H18 122.1 . . ?
C20 C19 C18 121.0(16) . . ?
C20 C19 H19 119.5 . . ?
C18 C19 H19 119.5 . . ?
C21 C20 C19 117.8(18) . . ?
C21 C20 H20 121.1 . . ?
C19 C20 H20 121.1 . . ?
C20 C21 C22 123.8(18) . . ?
C20 C21 H21 118.1 . . ?
C22 C21 H21 118.1 . . ?
N23 C22 C17 111.8(18) . . ?
N23 C22 C21 132.7(18) . . ?
C17 C22 C21 115.4(17) . . ?
C13 N23 C22 112.2(17) . . ?
C13 N23 C24 126.8(14) . . ?
C22 N23 C24 120.9(15) . . ?
N23 C24 H24A 109.5 . . ?
N23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
N23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C3 C31 C32 133.3(12) . . ?
C3 C31 H31 113.3 . . ?
C32 C31 H31 113.3 . . ?
C33 C32 C31 125.9(13) . . ?
C33 C32 H32 117.0 . . ?
C31 C32 H32 117.0 . . ?
C32 C33 N43 120.6(14) . . ?
C32 C33 C34 131.5(13) . . ?
N43 C33 C34 107.6(10) . . ?
C35 C34 C36 112.9(11) . . ?
C35 C34 C33 108.0(11) . . ?
C36 C34 C33 114.0(11) . . ?
C35 C34 C37 108.5(11) . . ?
C36 C34 C37 112.9(11) . . ?
C33 C34 C37 99.7(10) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 C42 121.1(15) . . ?
C38 C37 C34 127.9(13) . . ?
C42 C37 C34 111.0(14) . . ?
C37 C38 C39 116.7(14) . . ?
C37 C38 H38 121.6 . . ?
C39 C38 H38 121.6 . . ?
C38 C39 C40 119.1(14) . . ?
C38 C39 H39 120.4 . . ?
C40 C39 H39 120.4 . . ?
C41 C40 C39 121.4(16) . . ?
C41 C40 H40 119.3 . . ?
C39 C40 H40 119.3 . . ?
C40 C41 C42 121.3(16) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 H41 119.3 . . ?
C41 C42 C37 120.3(16) . . ?
C41 C42 N43 133.4(14) . . ?
C37 C42 N43 106.3(14) . . ?
C33 N43 C42 114.5(12) . . ?
C33 N43 C44 124.1(11) . . ?
C42 N43 C44 121.3(11) . . ?
N43 C44 H44A 109.5 . . ?
N43 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
N43 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C5 C51 C52 131.1(12) . . ?
C5 C51 H51 114.5 . . ?
C52 C51 H51 114.5 . . ?
C53 C52 C51 121.9(12) . . ?
C53 C52 H52 119.1 . . ?
C51 C52 H52 119.1 . . ?
N63 C53 C52 123.1(13) . . ?
N63 C53 C54 107.8(13) . . ?
C52 C53 C54 129.0(13) . . ?
C55 C54 C57 107.7(11) . . ?
C55 C54 C56 113.0(11) . . ?
C57 C54 C56 113.6(12) . . ?
C55 C54 C53 109.5(11) . . ?
C57 C54 C53 98.4(12) . . ?
C56 C54 C53 113.6(10) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C62 C57 C58 121.4(15) . . ?
C62 C57 C54 113.5(15) . . ?
C58 C57 C54 125.0(14) . . ?
C59 C58 C57 114.0(15) . . ?
C59 C58 H58 123.0 . . ?
C57 C58 H58 123.0 . . ?
C60 C59 C58 123.8(16) . . ?
C60 C59 H59 118.1 . . ?
C58 C59 H59 118.1 . . ?
C59 C60 C61 118.3(15) . . ?
C59 C60 H60 120.9 . . ?
C61 C60 H60 120.9 . . ?
C62 C61 C60 116.4(15) . . ?
C62 C61 H61 121.8 . . ?
C60 C61 H61 121.8 . . ?
C57 C62 C61 126.0(16) . . ?
C57 C62 N63 108.0(15) . . ?
C61 C62 N63 125.6(16) . . ?
C53 N63 C62 112.0(13) . . ?
C53 N63 C64 123.8(12) . . ?
C62 N63 C64 124.2(12) . . ?
N63 C64 H64A 109.5 . . ?
N63 C64 H64B 109.5 . . ?
H64A C64 H64B 109.5 . . ?
N63 C64 H64C 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C11 C1 C2 O7 -12.3(17) . . . . ?
C6 C1 C2 O7 169.4(12) . . . . ?
C11 C1 C2 C3 166.7(11) . . . . ?
C6 C1 C2 C3 -11.5(17) . . . . ?
O7 C2 C3 C31 -3(2) . . . . ?
C1 C2 C3 C31 178.2(10) . . . . ?
O7 C2 C3 C4 -171.7(13) . . . . ?
C1 C2 C3 C4 9.3(17) . . . . ?
C31 C3 C4 O8 16.6(19) . . . . ?
C2 C3 C4 O8 -174.2(13) . . . . ?
C31 C3 C4 C5 -177.4(10) . . . . ?
C2 C3 C4 C5 -8.2(18) . . . . ?
O8 C4 C5 C51 -10(2) . . . . ?
C3 C4 C5 C51 -175.3(11) . . . . ?
O8 C4 C5 C6 174.8(13) . . . . ?
C3 C4 C5 C6 9.2(19) . . . . ?
C51 C5 C6 O9 -3.3(18) . . . . ?
C4 C5 C6 O9 172.4(12) . . . . ?
C51 C5 C6 C1 173.6(10) . . . . ?
C4 C5 C6 C1 -10.7(17) . . . . ?
C11 C1 C6 O9 10.8(17) . . . . ?
C2 C1 C6 O9 -171.1(11) . . . . ?
C11 C1 C6 C5 -166.3(10) . . . . ?
C2 C1 C6 C5 11.9(16) . . . . ?
C6 C1 C11 C12 -0.5(18) . . . . ?
C2 C1 C11 C12 -178.8(11) . . . . ?
C1 C11 C12 C13 174.3(11) . . . . ?
C11 C12 C13 N23 -175.5(10) . . . . ?
C11 C12 C13 C14 -4(2) . . . . ?
N23 C13 C14 C17 -1.0(13) . . . . ?
C12 C13 C14 C17 -173.4(14) . . . . ?
N23 C13 C14 C15 -119.5(11) . . . . ?
C12 C13 C14 C15 68.1(18) . . . . ?
N23 C13 C14 C16 117.0(11) . . . . ?
C12 C13 C14 C16 -55.5(19) . . . . ?
C13 C14 C17 C18 178.6(15) . . . . ?
C15 C14 C17 C18 -64(2) . . . . ?
C16 C14 C17 C18 58(2) . . . . ?
C13 C14 C17 C22 0.2(15) . . . . ?
C15 C14 C17 C22 117.9(13) . . . . ?
C16 C14 C17 C22 -120.2(13) . . . . ?
C22 C17 C18 C19 -3(3) . . . . ?
C14 C17 C18 C19 178.8(13) . . . . ?
C17 C18 C19 C20 1(2) . . . . ?
C18 C19 C20 C21 -2(3) . . . . ?
C19 C20 C21 C22 5(3) . . . . ?
C18 C17 C22 N23 -177.7(14) . . . . ?
C14 C17 C22 N23 0.7(18) . . . . ?
C18 C17 C22 C21 6(2) . . . . ?
C14 C17 C22 C21 -175.7(11) . . . . ?
C20 C21 C22 N23 177.8(17) . . . . ?
C20 C21 C22 C17 -7(2) . . . . ?
C12 C13 N23 C22 175.1(11) . . . . ?
C14 C13 N23 C22 1.5(14) . . . . ?
C12 C13 N23 C24 -7.7(19) . . . . ?
C14 C13 N23 C24 178.7(11) . . . . ?
C17 C22 N23 C13 -1.5(18) . . . . ?
C21 C22 N23 C13 174.1(13) . . . . ?
C17 C22 N23 C24 -178.9(11) . . . . ?
C21 C22 N23 C24 -3(2) . . . . ?
C2 C3 C31 C32 6.0(18) . . . . ?
C4 C3 C31 C32 175.4(11) . . . . ?
C3 C31 C32 C33 -179.0(11) . . . . ?
C31 C32 C33 N43 -175.8(9) . . . . ?
C31 C32 C33 C34 -4.2(18) . . . . ?
C32 C33 C34 C35 64.8(16) . . . . ?
N43 C33 C34 C35 -122.7(10) . . . . ?
C32 C33 C34 C36 -61.5(17) . . . . ?
N43 C33 C34 C36 110.9(11) . . . . ?
C32 C33 C34 C37 178.0(10) . . . . ?
N43 C33 C34 C37 -9.5(13) . . . . ?
C35 C34 C37 C38 -60.6(18) . . . . ?
C36 C34 C37 C38 65.3(16) . . . . ?
C33 C34 C37 C38 -173.4(12) . . . . ?
C35 C34 C37 C42 120.3(11) . . . . ?
C36 C34 C37 C42 -113.8(13) . . . . ?
C33 C34 C37 C42 7.4(14) . . . . ?
C42 C37 C38 C39 0.9(18) . . . . ?
C34 C37 C38 C39 -178.1(12) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C38 C39 C40 C41 1(2) . . . . ?
C39 C40 C41 C42 -3(2) . . . . ?
C40 C41 C42 C37 4(2) . . . . ?
C40 C41 C42 N43 -177.5(12) . . . . ?
C38 C37 C42 C41 -2.8(19) . . . . ?
C34 C37 C42 C41 176.4(11) . . . . ?
C38 C37 C42 N43 178.1(10) . . . . ?
C34 C37 C42 N43 -2.7(14) . . . . ?
C32 C33 N43 C42 -177.4(9) . . . . ?
C34 C33 N43 C42 9.2(13) . . . . ?
C32 C33 N43 C44 -1.0(15) . . . . ?
C34 C33 N43 C44 -174.4(9) . . . . ?
C41 C42 N43 C33 176.8(12) . . . . ?
C37 C42 N43 C33 -4.2(13) . . . . ?
C41 C42 N43 C44 0.4(18) . . . . ?
C37 C42 N43 C44 179.3(9) . . . . ?
C6 C5 C51 C52 -179.3(11) . . . . ?
C4 C5 C51 C52 5(2) . . . . ?
C5 C51 C52 C53 -178.5(11) . . . . ?
C51 C52 C53 N63 174.8(10) . . . . ?
C51 C52 C53 C54 -7.4(19) . . . . ?
N63 C53 C54 C55 -113.1(12) . . . . ?
C52 C53 C54 C55 68.9(16) . . . . ?
N63 C53 C54 C57 -0.8(13) . . . . ?
C52 C53 C54 C57 -178.8(12) . . . . ?
N63 C53 C54 C56 119.5(12) . . . . ?
C52 C53 C54 C56 -58.5(17) . . . . ?
C55 C54 C57 C62 117.0(13) . . . . ?
C56 C54 C57 C62 -117.0(13) . . . . ?
C53 C54 C57 C62 3.3(15) . . . . ?
C55 C54 C57 C58 -65.9(16) . . . . ?
C56 C54 C57 C58 60.0(16) . . . . ?
C53 C54 C57 C58 -179.6(11) . . . . ?
C62 C57 C58 C59 -1(2) . . . . ?
C54 C57 C58 C59 -177.7(14) . . . . ?
C57 C58 C59 C60 -2(2) . . . . ?
C58 C59 C60 C61 2(2) . . . . ?
C59 C60 C61 C62 1(2) . . . . ?
C58 C57 C62 C61 4(2) . . . . ?
C54 C57 C62 C61 -178.7(13) . . . . ?
C58 C57 C62 N63 178.3(10) . . . . ?
C54 C57 C62 N63 -4.5(16) . . . . ?
C60 C61 C62 C57 -4(2) . . . . ?
C60 C61 C62 N63 -177.5(11) . . . . ?
C52 C53 N63 C62 176.5(10) . . . . ?
C54 C53 N63 C62 -1.6(14) . . . . ?
C52 C53 N63 C64 -3.8(18) . . . . ?
C54 C53 N63 C64 178.0(9) . . . . ?
C57 C62 N63 C53 3.9(15) . . . . ?
C61 C62 N63 C53 178.1(13) . . . . ?
C57 C62 N63 C64 -175.7(10) . . . . ?
C61 C62 N63 C64 -1.5(19) . . . . ?

_refine_diff_density_max         0.166
_refine_diff_density_min         -0.150
_refine_diff_density_rms         0.038

